4-Nitrophenyl isocyanate

C₇H₄N₂O₃CAS 100-28-7164.12 g/mol

Open in Covalent MOL file

Isocyanate Nitro

Properties

Molecular formula: C₇H₄N₂O₃
Molar mass: 164.12 g/mol
Exact mass: 164.0222 Da
Melting point: 57 °C
Boiling point: 162–164 °C
logP: 1.56Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed98% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled96% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

100-28-7

SMILES

O=C=Nc1ccc([N+](=O)[O-])cc1

InChIKey

GFNKTLQTQSALEJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzene, 1-isocyanato-4-nitro-
Isocyanic acid, p-nitrophenyl ester
1-Isocyanato-4-nitrobenzene
p-Nitrophenyl isocyanate
1-Nitro-4-isocyanatobenzene
NSC 9800

Reactions

p-NITROPHENYL ISOCYANATE (Isocyanic acid, p-nitrophenyl ester)product

Work with 4-Nitrophenyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrophenyl isothiocyanate2131-61-566 % similar 1,4-Dinitrobenzene100-25-458 % similar P-Phenylene diisocyanate104-49-458 % similar 1-Chloro-4-isocyanato-2-nitrobenzene40397-96-457 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-755 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-152 % similar 4-Amino-4′-nitroazobenzene730-40-551 % similar 4-Nitro-1,1′-biphenyl92-93-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-5 4-Cyano-2-nitrophenol3272-08-0 2-Nitrophenyl isocyanate3320-86-3 3-Nitrophenyl isocyanate3320-87-4

Elsewhere

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